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Chaetoglobosin G

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 2888dcbc-66b2-4e5c-ae5b-2cf8fa667e7c
Taxonomy Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
IUPAC Name (1R,7E,9S,11E,13R,14S,17R,18S)-14-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11,15-triene-2,5,6,20-tetrone
SMILES (Canonical) CC1CC=CC2C(C(=C(C3C2(C(=O)CCC(=O)C(=O)C(=C1)C)C(=O)NC3CC4=CNC5=CC=CC=C54)C)C)O
SMILES (Isomeric) C[C@H]\1C/C=C/[C@H]2[C@@H](C(=C([C@@H]3[C@@]2(C(=O)CCC(=O)C(=O)/C(=C1)/C)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)C)O
InChI InChI=1S/C32H36N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-11,14,16-17,23,25,28,30,33,38H,8,12-13,15H2,1-4H3,(H,34,39)/b10-7+,18-14+/t17-,23-,25-,28-,30+,32+/m0/s1
InChI Key COZBDBUQXIMMKP-RWFPWACCSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H36N2O5
Molecular Weight 528.60 g/mol
Exact Mass 528.26242225 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 4.17
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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CHEBI:68813
Cheatoglobosin G
SCHEMBL33632
CHEMBL486257
Q27137191
(1R,7E,9S,11E,13R,14S,17R,18S)-14-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11,15-triene-2,5,6,20-tetrone
(3S,3aR,6S,6aR,7E,10S,11E,17aR)-6-hydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3,3a,6,6a,9,10,15,16-octahydro-1H-cyclotrideca[d]isoindole-1,13,14,17(2H)-tetrone

2D Structure

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2D Structure of Chaetoglobosin G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9820 98.20%
Caco-2 - 0.8073 80.73%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5866 58.66%
OATP2B1 inhibitior - 0.7168 71.68%
OATP1B1 inhibitior + 0.8730 87.30%
OATP1B3 inhibitior + 0.9227 92.27%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6843 68.43%
BSEP inhibitior + 0.9926 99.26%
P-glycoprotein inhibitior + 0.7569 75.69%
P-glycoprotein substrate + 0.6341 63.41%
CYP3A4 substrate + 0.7041 70.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8768 87.68%
CYP3A4 inhibition - 0.6544 65.44%
CYP2C9 inhibition - 0.7447 74.47%
CYP2C19 inhibition - 0.7342 73.42%
CYP2D6 inhibition - 0.9037 90.37%
CYP1A2 inhibition - 0.7820 78.20%
CYP2C8 inhibition + 0.6084 60.84%
CYP inhibitory promiscuity + 0.6013 60.13%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4044 40.44%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9719 97.19%
Skin irritation - 0.7643 76.43%
Skin corrosion - 0.9293 92.93%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8279 82.79%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.5233 52.33%
skin sensitisation - 0.8633 86.33%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7815 78.15%
Acute Oral Toxicity (c) III 0.3804 38.04%
Estrogen receptor binding + 0.7399 73.99%
Androgen receptor binding + 0.6265 62.65%
Thyroid receptor binding + 0.6208 62.08%
Glucocorticoid receptor binding + 0.7910 79.10%
Aromatase binding - 0.4934 49.34%
PPAR gamma + 0.7116 71.16%
Honey bee toxicity - 0.7105 71.05%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.7889 78.89%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.10% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.62% 95.56%
CHEMBL2581 P07339 Cathepsin D 98.00% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 97.95% 94.75%
CHEMBL3192 Q9BY41 Histone deacetylase 8 96.77% 93.99%
CHEMBL3310 Q96DB2 Histone deacetylase 11 93.66% 88.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.15% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.28% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.88% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.65% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.20% 85.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.43% 92.62%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 89.26% 96.39%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.94% 90.08%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 86.73% 97.64%
CHEMBL255 P29275 Adenosine A2b receptor 85.71% 98.59%
CHEMBL2535 P11166 Glucose transporter 83.25% 98.75%
CHEMBL325 Q13547 Histone deacetylase 1 83.04% 95.92%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.41% 97.09%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.17% 96.90%
CHEMBL5805 Q9NR97 Toll-like receptor 8 81.83% 96.25%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 81.50% 90.71%
CHEMBL4208 P20618 Proteasome component C5 80.56% 90.00%
CHEMBL4530 P00488 Coagulation factor XIII 80.34% 96.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.05% 93.03%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 23259924
LOTUS LTS0086436
wikiData Q27137191